4-benzenesulfonamidobenzoic acid

• ChemBase ID: 233853
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h1-9,14H,(H,15,16)
• InChIKey: YAGOYAVZOJQMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzenesulfonamidobenzoic acid
• IUPAC Traditional name: 4-benzenesulfonamidobenzoic acid
• Synonyms: 4-[(phenylsulfonyl)amino]benzoic acid

Database IDs

• CAS Number: 28547-16-2
• MDL Number: MFCD00531525
• PubChem SID: 164289763
• PubChem CID: 506053

CALCULATED PROPERTIES

• Acid pKa: 4.48963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0681306
• LogD (pH = 7.4): -0.7688179
• Log P: 2.118494
• Molar Refractivity: 70.1464 cm^3
• Polarizability: 27.54885 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%